A theory for the epitaxial growth of Au on ${\mathrm{MoS}}_2$ is developed and analyzed. The theory combines continuum linear elasticity theory with density functional theory to analyze epitaxial growth in this system. It is demonstrated that if one accounts for interfacial energies and strains, the presence of misfit dislocations, and the compliance of the ${\mathrm{MoS}}_2$ substrate, the experimentally observed growth orientation is favored despite the fact that it represents a larger elastic mismatch than two competing structures. The stability of the experimentally preferred orientation is attributed to the formation of a large number of strong Au-S bonds, and it is noted that this strong bond may serve as a means to exfoliate and transfer large single layers sheets of ${\mathrm{MoS}}_2$, as well as to engineer strain within single layers of ${\mathrm{MoS}}_2$. The potential for using a van der Waals-bonded layered material as a compliant substrate for applications in 2D electronic devices and epitaxial thin film growth is discussed.

• Received 2 April 2015
• Revised 12 January 2016

DOI:https://doi.org/10.1103/PhysRevB.93.054106